6,7,8-trifluoro-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid

C13H10F3NO4 — CID 22840174

IUPAC6,7,8-trifluoro-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid
SMILESC[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(F)c(F)c(F)c21
InChIInChI=1S/C13H10F3NO4/c1-5(4-18)17-3-7(13(20)21)12(19)6-2-8(14)9(15)10(16)11(6)17/h2-3,5,18H,4H2,1H3,(H,20,21)/t5-/m0/s1
InChIKeyFRMAUTHKMLGXRM-YFKPBYRVSA-N
MW301.22 g/mol
LogP1.67
Rot. Bonds3

About 6,7,8-trifluoro-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid

6,7,8-trifluoro-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 22840174) has the molecular formula C13H10F3NO4 and a molecular weight of 301.22 g/mol. Its IUPAC name is 6,7,8-trifluoro-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6,7,8-trifluoro-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid
PubChem CID22840174
Molecular FormulaC13H10F3NO4
Molecular Weight301.22 g/mol
Exact Mass301.06
IUPAC Name6,7,8-trifluoro-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid
SMILESC[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(F)c(F)c(F)c21
InChIInChI=1S/C13H10F3NO4/c1-5(4-18)17-3-7(13(20)21)12(19)6-2-8(14)9(15)10(16)11(6)17/h2-3,5,18H,4H2,1H3,(H,20,21)/t5-/m0/s1
InChIKeyFRMAUTHKMLGXRM-YFKPBYRVSA-N
XLogP1.67
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 6,7,8-trifluoro-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

7-bromo-6,8-difluoro-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 70384209
1-butan-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid
CID 82252176
6-fluoro-8-hydroxy-1-(1-hydroxypropan-2-yl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 170454882
2-chloro-7-[(2S)-1-hydroxypropan-2-yl]-4-oxothieno[2,3-b]pyridine-5-carboxylic acid
CID 46178094
1-butan-2-yl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 143297468
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 5277064
6-fluoro-1-(1-fluoropropan-2-yl)-7-[4-(2-hydroxyethyl)piperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 59028042
ethyl 1-but-3-en-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 15717523
1-(2-carbamoyloxyethyl)-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid
CID 21460303
6-fluoro-1-(2-fluoroethyl)-8-methyl-4-oxo-7-propan-2-ylquinoline-3-carboxylic acid
CID 58277198
6,7,8-trifluoro-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylic acid
CID 11823570
(2S)-5,6-difluoro-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid
CID 10491907

Frequently Asked Questions

What is the IUPAC name of 6,7,8-trifluoro-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6,7,8-trifluoro-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid (CID 22840174) is 6,7,8-trifluoro-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6,7,8-trifluoro-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6,7,8-trifluoro-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid is C[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(F)c(F)c(F)c21.
What is the InChIKey of 6,7,8-trifluoro-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is FRMAUTHKMLGXRM-YFKPBYRVSA-N. The full InChI is InChI=1S/C13H10F3NO4/c1-5(4-18)17-3-7(13(20)21)12(19)6-2-8(14)9(15)10(16)11(6)17/h2-3,5,18H,4H2,1H3,(H,20,21)/t5-/m0/s1.
What are the key properties of 6,7,8-trifluoro-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid?
6,7,8-trifluoro-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 301.22 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8-trifluoro-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 22840174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).